(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C14H15F3N6O5S3 — CID 70613804

About (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70613804) has the molecular formula C14H15F3N6O5S3 and a molecular weight of 500.51 g/mol. Its IUPAC name is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70613804
• Molecular Formula: C14H15F3N6O5S3
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.02
• IUPAC Name: (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)C(F)(F)CF)[C@H]2SC1
• InChI: InChI=1S/C14H15F3N6O5S3/c1-22-13(19-20-21-22)30-3-6-2-29-11-8(10(25)23(11)9(6)12(26)27)18-7(24)4-31(28)14(16,17)5-15/h8,11H,2-5H2,1H3,(H,18,24)(H,26,27)/t8?,11-,31?/m1/s1
• InChIKey: QODIVSQVFDTPOC-RSAJSTFWSA-N
• XLogP: -0.65
• TPSA: 147.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70613804) is (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)CS(=O)C(F)(F)CF)[C@H]2SC1.

What is the InChIKey of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QODIVSQVFDTPOC-RSAJSTFWSA-N. The full InChI is InChI=1S/C14H15F3N6O5S3/c1-22-13(19-20-21-22)30-3-6-2-29-11-8(10(25)23(11)9(6)12(26)27)18-7(24)4-31(28)14(16,17)5-15/h8,11H,2-5H2,1H3,(H,18,24)(H,26,27)/t8?,11-,31?/m1/s1.

What are the key properties of (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 500.51 g/mol, XLogP of -0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(1,1,2-trifluoroethylsulfinyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70613804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).